Interactions of alloying Cr/Ti with substitutional solutes and self-interstitial atoms in vanadium

•We study the interactions between alloying Ti/Cr and 14 substitutional solutes/SIAs in vanadium.•We determined the stability of interstitial Cr/Ti/Cr-Ti clusters with the sizes up to six.•We determined the interactions between two Cr/Ti atoms and SIA dumbbell.•The Ti/Y/Zr/Nb/Ta solutes can attract Cr-Cr dumbbell and SIA, reducing the mobility of them. The interactions between alloying Ti/Cr and 14 substitutional solutes/self-interstitial atoms (SIAs) and stability of small interstitial Crm/Tim clusters and Ti/Cr-SIA mixed clusters in vanadium (V) were investigated by first-principles calculations. We calculated the binding energy between Cr/Ti and substitutional solute atoms (Al, Fe, Y, Ta, Cu, Mn, Ni, Nb, Mo, Zr, W, Si, S and P). The Ti can attract most substitutional solutes while Cr repel most of them. For two interstitials, the formation orders of stable configurations are Cr-Cr, mixed Cr-V, SIA, mixed Cr-Ti and Ti-Ti dumbbells. For interstitial Crm, (Cr-Ti)m/2 and Tim clusters with m = 4–12, the most stable configurations are always the parallel 〈111〉 dumbbell, the formation energies of Cr clusters are lower than other clusters. Finally, we explored the interactions between two Cr/Ti atoms and SIA dumbbell as well as the interactions between Cr-Cr dumbbell and solutes. The Ti/Y/Zr/Nb/Ta solutes can attract Cr-Cr dumbbell in similar with the cases of SIA and Cr-V, reducing the mobility of them. [Display omitted]